Mathematical Modeling of Microscale Biology in Polyelectrolyte Brushes

<p>Biological macromolecules including nucleic acids, proteins, and glycosaminoglycans are typically anionic and can span domains of up to hundreds of nanometers and even micron length scales. The structures exist in crowded environments that are dominated by multivalent electrostatic interactions that can be modeled using mean-field continuum approaches that represent underlying molecular nanoscale biophysics. In this thesis, we develop such models for polyelectrolyte brushes using both steady state modified Poisson-Boltzmann models and transient modified Poisson-Nernst-Planck models that incorporate important ion-specific (Hofmeister) effects. The transient model enables observation of the relative physical effects as an initial non-equilibrium state relaxes to the steady state. The results quantify how electroneutrality is attained through diffusion, ion electrophoresis, spatially-varying permittivity hydration forces, and ion-specific pairing. Brush-Salt interfacial profiles of the electrostatic potential as well as bound and unbound ions are characterized for imposed jump conditions across the interface. The models should be applicable to many intrinsically-disordered biophysical environments and are anticipated to provide insight into the design and development of therapeutics and drug-delivery vehicles to improve human health.</p>

Name thesis:degree_name

Mathematics, PhD

Level thesis:degree_level

Open Access Dissertation

Discipline thesis:degree_discipline

Institute of Mathematical Sciences

Year dc:date.available

2024

Author dc:creator

• Ceely, William J

Contributors dc:contributor

• Marina Chugunova
• Ali Nadim
• James Sterling

• Glycosaminoglycans
• Mathematical modeling
• Poisson-Boltzmann
• Poisson-Nernst-Planck
• Polyelectrolyte brushes
• Applied Mathematics
• Biophysics
• Structural Biology

Repository record dc:identifier

https://scholarship.claremont.edu/cgu_etd/771

OAI identifier oai:identifier

oai:scholarship.claremont.edu:cgu_etd-1793